Ab initio calculations for the beta-tin diamond transition in silicon: Comparing theories with experiments (Articolo in rivista)

Type
Label
  • Ab initio calculations for the beta-tin diamond transition in silicon: Comparing theories with experiments (Articolo in rivista) (literal)
Anno
  • 2011-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1103/PhysRevB.83.075119 (literal)
Alternative label
  • Sorella, Sandro; Casula, Michele; Spanu, Leonardo; Dal Corso, Andrea (2011)
    Ab initio calculations for the beta-tin diamond transition in silicon: Comparing theories with experiments
    in Physical review. B, Condensed matter and materials physics
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Sorella, Sandro; Casula, Michele; Spanu, Leonardo; Dal Corso, Andrea (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 83 (literal)
Rivista
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  • 12 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
  • 7 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • International School for Advanced Studies; CNR IOM Ist Officina Mat; Centre National de la Recherche Scientifique (CNRS); Inst Mineral & Phys Milieux Condenses; University of California Davis (literal)
Titolo
  • Ab initio calculations for the beta-tin diamond transition in silicon: Comparing theories with experiments (literal)
Abstract
  • We investigate the pressure-induced metal-insulator transition from diamond to beta-tin in bulk silicon, using quantum Monte Carlo (QMC) and density functional theory (DFT) approaches. We show that it is possible to efficiently describe many-body effects, using a variational wave function with an optimized Jastrow factor and a Slater determinant. Variational results are obtained with a small computational cost and are further improved by performing diffusion Monte Carlo calculations and an explicit optimization of molecular orbitals in the determinant. Finite temperature corrections and zero-point motion effects are included by calculating phonon dispersions in both phases at the DFT level. Our results indicate that the theoretical QMC (DFT) transition pressure is significantly larger (smaller) than the accepted experimental value. We discuss the limitation of DFT approaches due to the choice of the exchange and correlation functionals and the difficulty of determining consistent pseudopotentials within the QMC framework, a limitation that may significantly affect the accuracy of the technique. (literal)
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